N-(4-hydroxyphenethyl)-3-methyldodec-2-enamide

ID: ALA464613

Chembl Id: CHEMBL464613

PubChem CID: 21773786

Max Phase: Preclinical

Molecular Formula: C21H33NO2

Molecular Weight: 331.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCC/C(C)=C\C(=O)NCCc1ccc(O)cc1

Standard InChI:  InChI=1S/C21H33NO2/c1-3-4-5-6-7-8-9-10-18(2)17-21(24)22-16-15-19-11-13-20(23)14-12-19/h11-14,17,23H,3-10,15-16H2,1-2H3,(H,22,24)/b18-17-

Standard InChI Key:  NBUAIVBXANEDGZ-ZCXUNETKSA-N

Alternative Forms

1. Parent:

   

   ALA464613

   (Z)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyldodec-2-enamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 331.50

Molecular Weight (Monoisotopic): 331.2511

AlogP: 5.14

#Rotatable Bonds: 12

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.50

CX Basic pKa: ┄

CX LogP: 5.85

CX LogD: 5.84

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.41

Np Likeness Score: 0.56

References

1. Gutiérrez M, Capson TL, Guzman HM, Gonzalez J, Ortega-Barría E, Quiñoa E, Riguera R..  (2006)  Antiplasmodial metabolites isolated from the marine octocoral Muricea austera.,  69  (10): [PMID:17067146] [10.1021/np060007f]

2. Huang CY, Tseng YJ, Chokkalingam U, Hwang TL, Hsu CH, Dai CF, Sung PJ, Sheu JH..  (2016)  Bioactive Isoprenoid-Derived Natural Products from a Dongsha Atoll Soft Coral Sinularia erecta.,  79  (5): [PMID:27142697] [10.1021/acs.jnatprod.5b01142]

Source

Source(1):

• Scientific Literature